Home > Compound List > Compound details
50778-57-9 molecular structure
click picture or here to close

2,2,2-trifluoroethyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate

ChemBase ID: 179072
Molecular Formular: C13H9F9O4
Molecular Mass: 400.1937888
Monoisotopic Mass: 400.03571275
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C(=O)OCC(F)(F)F)OCC(F)(F)F)OCC(F)(F)F
Canonical SMILES:
O=C(c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F)OCC(F)(F)F
InChI:
InChI=1S/C13H9F9O4/c14-11(15,16)4-24-7-1-2-9(25-5-12(17,18)19)8(3-7)10(23)26-6-13(20,21)22/h1-3H,4-6H2
InChIKey:
RXCBHSJSTYMELN-UHFFFAOYSA-N

Cite this record

CBID:179072 http://www.chembase.cn/molecule-179072.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoroethyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
IUPAC Traditional name
2,2,2-trifluoroethyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
Synonyms
2,5-Bis(2,2,2-trifluoroethoxy)benzoic Acid 2,2,2-Trifluoroethyl Ester
2,2,2-Trifluoroethyl 2,5-Bis(2,2,2-trifluoroethoxy)benzoate
CAS Number
50778-57-9
PubChem SID
164234982
PubChem CID
11281014

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T790200 external link Add to cart
PubChem 11281014 external link
Data Source Data ID Price
TRC
T790200 external link Add to cart Please log in.
Data Source Data ID
PubChem 11281014 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.557417  H Acceptors
H Donor LogD (pH = 5.5) 4.526669 
LogD (pH = 7.4) 4.526669  Log P 4.526669 
Molar Refractivity 67.36 cm3 Polarizability 24.628647 Å3
Polar Surface Area 44.76 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T790200 external link
Intermediate in the production of antiarrhythmic N-(Piperidylalkyl)trifluoroethoxybenzamides. Possible Flecainide impurity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Banitt, E., et al.: J. Med. Chem., 20, 821 (1977)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle